3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane

C54H80ClF4N7O4S — CID 177210669

About 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane

3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane (PubChem CID 177210669) has the molecular formula C54H80ClF4N7O4S and a molecular weight of 1034.79 g/mol. Its IUPAC name is 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane.

Molecular Properties

• Compound Name: 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane
• PubChem CID: 177210669
• Molecular Formula: C54H80ClF4N7O4S
• Molecular Weight: 1034.79 g/mol
• Exact Mass: 1033.56
• IUPAC Name: 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane
• SMILES: CC(=O)CNN.CCCCCCOC.CSC.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(NCCC4CCCCO4)c3c2=O)c1C
• InChI: InChI=1S/C42H50ClF4N5O2.C7H16O.C3H8N2O.C2H6S/c1-5-8-33(48)37-25(4)36(11-10-32(37)43)52-40(31(24(2)3)21-26-19-28(44)22-29(45)20-26)51-39-38(41(52)53)35(49-17-14-30-9-6-7-18-54-30)23-34(50-39)27-12-15-42(46,47)16-13-27;1-3-4-5-6-7-8-2;1-3(6)2-5-4;1-3-2/h10-11,19-20,22-24,27,30-31,48H,5-9,12-18,21H2,1-4H3,(H,49,50);3-7H2,1-2H3;5H,2,4H2,1H3;1-2H3/b48-33+
• InChIKey: ZTZCSUXKWOVXHG-QREZHNATSA-N
• XLogP: 13.07
• TPSA: 157.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.79
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane?

The IUPAC name of 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane (CID 177210669) is 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane.

What is the SMILES notation for 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane?

The canonical SMILES for 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane is CC(=O)CNN.CCCCCCOC.CSC.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(NCCC4CCCCO4)c3c2=O)c1C.

What is the InChIKey of 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane?

The InChIKey is ZTZCSUXKWOVXHG-QREZHNATSA-N. The full InChI is InChI=1S/C42H50ClF4N5O2.C7H16O.C3H8N2O.C2H6S/c1-5-8-33(48)37-25(4)36(11-10-32(37)43)52-40(31(24(2)3)21-26-19-28(44)22-29(45)20-26)51-39-38(41(52)53)35(49-17-14-30-9-6-7-18-54-30)23-34(50-39)27-12-15-42(46,47)16-13-27;1-3-4-5-6-7-8-2;1-3(6)2-5-4;1-3-2/h10-11,19-20,22-24,27,30-31,48H,5-9,12-18,21H2,1-4H3,(H,49,50);3-7H2,1-2H3;5H,2,4H2,1H3;1-2H3/b48-33+;;;.

What are the key properties of 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane?

3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane has a molecular weight of 1034.79 g/mol, XLogP of 13.07, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-2-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-hydrazinylpropan-2-one;1-methoxyhexane;methylsulfanylmethane is sourced from PubChem (CID 177210669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).